MMsINC Database Search


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MMsINC code: MMs03161589

Type: Ionized
Formula: C₁₀H₁₀N₇O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(Nc2nc(nc(N)c2N=O)N)cc1

InChI:

InChI=1/C10H11N7O3S/c11-8-7(17-18)9(16-10(12)15-8)14-5-1-3-6(4-2-5)21(13,19)20/h1-4H,(H7,11,12,13,14,15,16,18,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1098 kcal/mol

Physical Properties
Molecular Weight: 308.302 g/mol	logS: -3.28202	SlogP: 0.7541	Reactive groups: 0

Topological Properties
Globularity: 0.0359573	Sterimol/B1: 3.1706	Sterimol/B2: 3.27006	Sterimol/B3: 4.41741
Sterimol/B4: 5.06662	Sterimol/L: 15.2068

Surface and Volume Properties
Accessible surface: 493.962	Positive charged surface: 242.853	Negative charged surface: 251.109	Volume: 244.625
Hydrophobic surface: 198.733	Hydrophilic surface: 295.229

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 3	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs03161588
PUBCHEM-ZINC04707366